GENERAL INFO

Title: 000270871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -551.651112736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4567 1.7905 0.6652 1.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3739 -70.7094 -68.6654 20.9123 6.8276 2.1631

JOB |

Energies

Energy Value Units
SCF Done: -551.651103037 Eh
Zero-point correction 0.138340 Eh
Thermal correction to Energy 0.148964 Eh
Thermal correction to Enthalpy 0.149908 Eh
Thermal correction to Gibbs Free Energy 0.100551 Eh
Sum of electronic and zero-point Energies -551.512763 Eh
Sum of electronic and thermal Energies -551.502139 Eh
Sum of electronic and thermal Enthalpies -551.501195 Eh
Sum of electronic and thermal Free Energies -551.550552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5987 1.8698 0.0512 1.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8522 -65.3409 -70.2567 21.1566 0.1582 -0.0377

Report data Creative Commons License
This HTML file Creative Commons License